[Wien] New qtl testing

[Oleg Artamonov]

The solution of this problem is very easy. One need to upgrade whe script 
x_lapw, because Wien2k_08_executables content the old script x_lapw.
        Oleg.

----- Original Message ----- 
From: "Pavel Novak" <novakp at fzu.cz>
To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
Sent: Friday, August 08, 2008 12:53 PM
Subject: Re: [Wien] New qtl testing


> Dear Oleg,
>
> the problem you encountered is not caused by the qtl program, but by the
> x script. If you look at it you'll find in part
> case qtl the construction:
>
> while ($iatom <= $natom)
> set help=`expr 30 + $iatom`
> set cf=`expr 50 + $iatom`
> set int=`expr 70 + $iatom`
>     echo "$help,'$file.qtl$updn$iatom','unknown','formatted',0">>$def
>     echo "$cf,'$file.cf$iatom','unknown','formatted',0">>$def
>     echo "$int,'$file.int$iatom$updn','unknown','formatted',0">>$def
>   @ iatom ++
> end
>
> some of the UNIX shells refuse this and the definition file is then wrong,
> consequently no results are obtained. I am not an expert on UNIX scripts,
> but certainly Peter could correct it. In the meantime you may delete this
> construction: nothing will happen unless you try to use QSPLIT=6 (user
> defined transformation). I used your TiC-b data and checked that qtl
> program gives exactly the same results as lapw2 -qtl. There is, however,
> inconsistency in your input data TiC-b.inq
> -10  10
>  1
>  2  2  0  0
>  2  1  2
>
> look at the 3rd line: you require qtl calculation for atom 2 (C) with
> QSPLIT=2 (DOS in basis of real orbitals -see user's guide), no
> symmetrization. However, TiC has cubic symmetry and if you like for some
> reason obtain DOS of individual orbitals you must symmetrize! (my
> QTL-technical report). What I guess you wanted may be obtained with .inq:
> -10  10
>  2
>  1  5  0  0
>  1  2
>  2  5  0  0
>  2  0  1
>
> Regards
> Pavel
>
> _________________________________________________
> Dr. Pavel Novak
> Department of Magnetism and Superconductivity
> Institute of Physics AS CR
> Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
> tel: +420 2 20 318 532
> e-mail: novakp at fzu.cz
>
> On Wed, 6 Aug 2008, Oleg Artamonov wrote:
>
>> Dear Pavel,
>>
>> May I bring to your mind my problem?
>> Regards,
>>                     Oleg.
>>
>> ----- Original Message -----
>> From: "Pavel Novak" <novakp at fzu.cz>
>> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
>> Sent: Tuesday, July 22, 2008 11:41 PM
>> Subject: Re: [Wien] New qtl testing
>>
>>
>> > Dear Oleg,
>> >
>> > till August 3rd my access to the internet is very limited. I'll check 
>> > the
>> > QTL program with your input data after returning to the Institute.
>> >
>> > Regards
>> > Pavel
>> > _________________________________________________
>> > Dr. Pavel Novak
>> > Department of Magnetism and Superconductivity
>> > Institute of Physics AS CR
>> > Cukrovarnicka 10, 162 53 Praha 6, Czech Republic
>> > tel: +420 2 20 318 532
>> > e-mail: novakp at fzu.cz
>> >
>> > On Tue, 22 Jul 2008, Oleg Artamonov wrote:
>> >
>> >> Dear Wien2k users,
>> >>
>> >> I have used Wien2k_08_executables and successfully executed SCF for 
>> >> TiC
>> >> as
>> >> an example.
>> >> After that, I tested the new version of QTL with next case.inq.
>> >> The case.inq is
>> >>  **************
>> >>  -10.  10.
>> >>  1
>> >>  1  2  0  0
>> >>  2  1  2
>> >>  **************
>> >> Running x qtl gives only the message: while: Expression Syntax.
>> >> Running qtl qtl.def creates case.outputq, but case.qtl is empty!
>> >> Running (for testing) x lapw2 - band -qtl creates case.qtl as
> needed.
>> >>
>> >> Please, give me a cue what is wrong.
>> >> Thanks in advance,
>> >>                                     Oleg Artamonov.
>> >>
>> >>
>> >> _______________________________________________
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>> >> Wien at zeus.theochem.tuwien.ac.at
>> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> >>
>> >
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>> >
>>
>>
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>
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